GENERAL INFO

Title: 000242157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -699.781505170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1990 0.4439 0.0349 2.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1875 -98.9388 -104.7579 0.2202 0.0259 0.3726

JOB |

Energies

Energy Value Units
SCF Done: -699.781513186 Eh
Zero-point correction 0.395528 Eh
Thermal correction to Energy 0.415287 Eh
Thermal correction to Enthalpy 0.416231 Eh
Thermal correction to Gibbs Free Energy 0.347445 Eh
Sum of electronic and zero-point Energies -699.385985 Eh
Sum of electronic and thermal Energies -699.366226 Eh
Sum of electronic and thermal Enthalpies -699.365282 Eh
Sum of electronic and thermal Free Energies -699.434069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1992 0.4388 0.0716 2.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1108 -98.9343 -104.7304 0.1471 -0.0745 0.5417

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